2-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone

C22H24F2N6O4 — CID 122605422

About 2-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone

2-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 122605422) has the molecular formula C22H24F2N6O4 and a molecular weight of 474.47 g/mol. Its IUPAC name is 2-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
• PubChem CID: 122605422
• Molecular Formula: C22H24F2N6O4
• Molecular Weight: 474.47 g/mol
• Exact Mass: 474.18
• IUPAC Name: 2-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
• SMILES: COc1cc(C)c(F)c(COc2cnc(Nc3cnn(CC(=O)N4CC[C@H](O)C4)c3)nc2)c1F
• InChI: InChI=1S/C22H24F2N6O4/c1-13-5-18(33-2)21(24)17(20(13)23)12-34-16-7-25-22(26-8-16)28-14-6-27-30(9-14)11-19(32)29-4-3-15(31)10-29/h5-9,15,31H,3-4,10-12H2,1-2H3,(H,25,26,28)/t15-/m0/s1
• InChIKey: DQODOYUXOGMNFE-HNNXBMFYSA-N
• XLogP: 2.18
• TPSA: 114.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.47
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone (CID 122605422) is 2-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone is COc1cc(C)c(F)c(COc2cnc(Nc3cnn(CC(=O)N4CC[C@H](O)C4)c3)nc2)c1F.

What is the InChIKey of 2-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?

The InChIKey is DQODOYUXOGMNFE-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24F2N6O4/c1-13-5-18(33-2)21(24)17(20(13)23)12-34-16-7-25-22(26-8-16)28-14-6-27-30(9-14)11-19(32)29-4-3-15(31)10-29/h5-9,15,31H,3-4,10-12H2,1-2H3,(H,25,26,28)/t15-/m0/s1.

What are the key properties of 2-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?

2-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 474.47 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 122605422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).